1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine

C10H18N2 — CID 19069748

IUPAC1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine
SMILESCNCC1CCC=C2CNCC21
InChIInChI=1S/C10H18N2/c1-11-5-8-3-2-4-9-6-12-7-10(8)9/h4,8,10-12H,2-3,5-7H2,1H3
InChIKeyDCUGJQBAIBEHKV-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.76
Rot. Bonds2

About 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine

1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine (PubChem CID 19069748) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine
PubChem CID19069748
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine
SMILESCNCC1CCC=C2CNCC21
InChIInChI=1S/C10H18N2/c1-11-5-8-3-2-4-9-6-12-7-10(8)9/h4,8,10-12H,2-3,5-7H2,1H3
InChIKeyDCUGJQBAIBEHKV-UHFFFAOYSA-N
XLogP0.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine (CID 19069748) is 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine is CNCC1CCC=C2CNCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine?
The InChIKey is DCUGJQBAIBEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-11-5-8-3-2-4-9-6-12-7-10(8)9/h4,8,10-12H,2-3,5-7H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine?
1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine has a molecular weight of 166.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6-hexahydro-1H-isoindol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 19069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).